methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate

C16H17F3N2O3 — CID 97062423

IUPACmethyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C16H17F3N2O3/c1-24-15(23)14(22)10-4-6-21(7-5-10)13-3-2-12(16(17,18)19)8-11(13)9-20/h2-3,8,10,14,22H,4-7H2,1H3/t14-/m0/s1
InChIKeyVXXOVBLANIGNHG-AWEZNQCLSA-N
MW342.32 g/mol
LogP2.33
Rot. Bonds3

About methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate

methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate (PubChem CID 97062423) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate
PubChem CID97062423
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Namemethyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C16H17F3N2O3/c1-24-15(23)14(22)10-4-6-21(7-5-10)13-3-2-12(16(17,18)19)8-11(13)9-20/h2-3,8,10,14,22H,4-7H2,1H3/t14-/m0/s1
InChIKeyVXXOVBLANIGNHG-AWEZNQCLSA-N
XLogP2.33
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate (CID 97062423) is methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)C1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1.
What is the InChIKey of methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is VXXOVBLANIGNHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-24-15(23)14(22)10-4-6-21(7-5-10)13-3-2-12(16(17,18)19)8-11(13)9-20/h2-3,8,10,14,22H,4-7H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate?
methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 342.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 97062423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).